5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

C30H29N5O — CID 178039402

About 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (PubChem CID 178039402) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

Molecular Properties

• Compound Name: 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
• PubChem CID: 178039402
• Molecular Formula: C30H29N5O
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.24
• IUPAC Name: 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(C3CC3)c2C2CC1c1nc3ccc(-c4ccc(C5(N)CCC5)nc4)cc3n12
• InChI: InChI=1S/C30H29N5O/c1-34-25-15-24(27-20(17-6-7-17)4-2-5-21(27)29(34)36)35-23-14-18(8-10-22(23)33-28(25)35)19-9-11-26(32-16-19)30(31)12-3-13-30/h2,4-5,8-11,14,16-17,24-25H,3,6-7,12-13,15,31H2,1H3
• InChIKey: PKXVPBYSBXRHPW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The IUPAC name of 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (CID 178039402) is 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

What is the SMILES notation for 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The canonical SMILES for 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is CN1C(=O)c2cccc(C3CC3)c2C2CC1c1nc3ccc(-c4ccc(C5(N)CCC5)nc4)cc3n12.

What is the InChIKey of 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The InChIKey is PKXVPBYSBXRHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-34-25-15-24(27-20(17-6-7-17)4-2-5-21(27)29(34)36)35-23-14-18(8-10-22(23)33-28(25)35)19-9-11-26(32-16-19)30(31)12-3-13-30/h2,4-5,8-11,14,16-17,24-25H,3,6-7,12-13,15,31H2,1H3.

What are the key properties of 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one has a molecular weight of 475.60 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 178039402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).